7-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 264033
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: C12(C(=O)NC(=O)N1)CN(Cc1ccccc1)CCC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCCN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c18-12-14(16-13(19)15-12)7-4-8-17(10-14)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,15,16,18,19)
• InChIKey: CRGSUMHEXUMJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 7-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 7-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD12634012
• PubChem SID: 164319943
• PubChem CID: 12652259

CALCULATED PROPERTIES

• Acid pKa: 9.885855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5921526
• LogD (pH = 7.4): 0.17897695
• Log P: 0.8758887
• Molar Refractivity: 70.9288 cm^3
• Polarizability: 27.55092 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%